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LiAg2IrCl8

Alexandria ALEX

Alex-ID: agm004913541 · Space group: P2/m (#10)

Basic Information

Formula
LiAg2IrCl8
Alex-ID
agm004913541
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
298.23
ų
Cell a
6.4946
Å
Cell b
7.1448
Å
Cell c
7.4556
Å
α angle
89.98
°
β angle
90.02
°
γ angle
120.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg2IrCl8
Li
1.00 · 8.3%
Ag
2.00 · 16.7%
Ir
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.0377
eV/atom
Corrected total energy
-38.9605
eV
Raw total energy
-38.9605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.1598
Total magnetisation
0.5408
μB

Additional Information

Prototype ID

ABC2D8_841_spg10

Decomposition

AgIrCl6 Ag3IrCl8 LiCl

Computed at

2023-01-01 22:26:47.398898

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004913541).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004913541
data_agm004913541
_cell_length_a     6.49458
_cell_length_b     7.14483
_cell_length_c     7.45561
_cell_angle_alpha  89.98081
_cell_angle_beta   90.01838
_cell_angle_gamma  120.45545
_cell_volume       298.22583
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50003 0.49999 0.73205 1.00000
  Ag2 Ag 0.49997 0.50001 0.26795 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.02155 0.77927 0.22410 1.00000
  Cl2 Cl 0.58667 0.77809 0.99994 1.00000
  Cl3 Cl 0.97843 0.22074 0.22392 1.00000
  Cl4 Cl 0.97845 0.22073 0.77590 1.00000
  Cl5 Cl 0.41333 0.22191 0.00006 1.00000
  Cl6 Cl 0.02157 0.77926 0.77608 1.00000
  Cl7 Cl 0.54930 0.77670 0.49995 1.00000
  Cl8 Cl 0.45070 0.22330 0.50005 1.00000
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